NPs Basic Information
|
Name |
eucalactam B
|
| Molecular Formula | C25H43N3O8 | |
| IUPAC Name* |
20-butan-2-yl-12,14-dihydroxy-9-(1-hydroxyethyl)-13,19-dimethyl-1-oxa-4,7,10-triazacycloicos-17-ene-2,5,8,11-tetrone
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| SMILES |
CCC(C)C1OC(=O)CNC(=O)CNC(=O)C(C(C)O)NC(=O)C(C)C(O)CC(O)CCC=CC1C
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| InChI |
InChI=1S/C25H43N3O8/c1-6-14(2)23-15(3)9-7-8-10-18(30)11-19(31)16(4)24(34)28-22(17(5)29)25(35)27-12-20(32)26-13-21(33)36-23/h7,9,14-19,22-23,29-31H,6,8,10-13H2,1-5H3,(H,26,32)(H,27,35)(H,28,34)/b9-7+/t14?,15?,16?,17-,18+,19+,22+,23?/m0/s1
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| InChIKey |
GZYIEALVVYTAQB-QNXJUGBISA-N
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| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 513.63 | ALogp: | -0.2 |
| HBD: | 6 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 174.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 36 | QED Weighted: | 0.229 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.727 | MDCK Permeability: | 0.00013233 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.982 |
| Human Intestinal Absorption (HIA): | 0.968 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.92 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.228 | Plasma Protein Binding (PPB): | 26.87% |
| Volume Distribution (VD): | 0.361 | Fu: | 45.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.002 | CYP1A2-substrate: | 0.039 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.048 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.161 | CYP3A4-substrate: | 0.152 |
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ADMET: Excretion
| Clearance (CL): | 2.986 | Half-life (T1/2): | 0.804 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.343 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.162 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.04 | Carcinogencity: | 0.01 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.024 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005343 |  |
0.383 | D0L7LC |  |
0.302 | ||
| ENC003271 |  |
0.321 | D05AFC |  |
0.261 | ||
| ENC003706 |  |
0.309 | D06WTZ |  |
0.257 | ||
| ENC003645 |  |
0.308 | D0W2EK |  |
0.250 | ||
| ENC002373 |  |
0.304 | D02SBQ |  |
0.242 | ||
| ENC005288 |  |
0.288 | D0H0ND |  |
0.236 | ||
| ENC004973 |  |
0.286 | D0D8XY |  |
0.231 | ||
| ENC005810 |  |
0.283 | D00ZCN |  |
0.224 | ||
| ENC004242 |  |
0.279 | D08SVH |  |
0.211 | ||
| ENC005825 |  |
0.279 | D08FJL |  |
0.209 | ||